Crystallography Open Database

Information card for entry 7233885

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Structure parameters

Formula	C44 H40 N2 O Si
Calculated formula	C44 H40 N2 O Si
SMILES	[Si](Oc1c(c2n(c3ccc(C)cc3)c(c(n2)c2ccccc2)c2ccccc2)cccc1)(c1ccccc1)(c1ccccc1)C(C)(C)C
Title of publication	A highly selective ratiometric detection of F- based on excited-state intramolecular proton-transfer (imidazole) materials
Authors of publication	Kunchala Dhanunjayarao; Vanga Mukundam; Krishnan Venkatasubbaiah
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	8599 - 8606
a	14.8683 ± 0.0006 Å
b	10.4772 ± 0.0004 Å
c	23.5294 ± 0.001 Å
α	90°
β	91.515 ± 0.003°
γ	90°
Cell volume	3664.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1277
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7233885.cif
218342	2019-09-17	cif/ Adding structures of 7233885 via cif-deposit CGI script.	7233885.cif